tert-butyl N-[1-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]carbamoyl]cyclopropyl]carbamate

C23H33N3O5 — CID 138621801

IUPACtert-butyl N-[1-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]carbamoyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)NC2CCCN(CC3COc4ccccc4O3)C2)CC1
InChIInChI=1S/C23H33N3O5/c1-22(2,3)31-21(28)25-23(10-11-23)20(27)24-16-7-6-12-26(13-16)14-17-15-29-18-8-4-5-9-19(18)30-17/h4-5,8-9,16-17H,6-7,10-15H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyCCBKLLTTYRIEAW-UHFFFAOYSA-N
MW431.53 g/mol
LogP2.46
Rot. Bonds5

About tert-butyl N-[1-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]carbamoyl]cyclopropyl]carbamate

tert-butyl N-[1-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]carbamoyl]cyclopropyl]carbamate (PubChem CID 138621801) has the molecular formula C23H33N3O5 and a molecular weight of 431.53 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]carbamoyl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]carbamoyl]cyclopropyl]carbamate
PubChem CID138621801
Molecular FormulaC23H33N3O5
Molecular Weight431.53 g/mol
Exact Mass431.24
IUPAC Nametert-butyl N-[1-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]carbamoyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)NC2CCCN(CC3COc4ccccc4O3)C2)CC1
InChIInChI=1S/C23H33N3O5/c1-22(2,3)31-21(28)25-23(10-11-23)20(27)24-16-7-6-12-26(13-16)14-17-15-29-18-8-4-5-9-19(18)30-17/h4-5,8-9,16-17H,6-7,10-15H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyCCBKLLTTYRIEAW-UHFFFAOYSA-N
XLogP2.46
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]carbamoyl]cyclopropyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]amino]-2-hydroxypropyl]carbamate
CID 138621934
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3-(oxan-4-yl)urea
CID 138621978
ethyl N-[1-[[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]amino]-1-oxo-2-phenylpropan-2-yl]carbamate
CID 138622010
4-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3-phenylbutanamide
CID 138621858
[3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]amino]-2-hydroxypropyl]carbamic acid
CID 138621848
(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,N-dimethylpiperidin-3-amine
CID 159117101
3-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]pyridine-2,3-diamine
CID 138621719
tert-butyl N-[(3R)-1-[[(5S)-2-oxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]pyrrolidin-3-yl]carbamate
CID 100612823
tert-butyl N-[(3S)-1-[[(5R)-2-oxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]pyrrolidin-3-yl]carbamate
CID 99770604
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylpiperidine
CID 25174673
tert-butyl N-[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]carbamate
CID 97174124
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylpiperidine-4-carboxamide
CID 175893248

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]carbamoyl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]carbamoyl]cyclopropyl]carbamate (CID 138621801) is tert-butyl N-[1-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]carbamoyl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]carbamoyl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]carbamoyl]cyclopropyl]carbamate is CC(C)(C)OC(=O)NC1(C(=O)NC2CCCN(CC3COc4ccccc4O3)C2)CC1.
What is the InChIKey of tert-butyl N-[1-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]carbamoyl]cyclopropyl]carbamate?
The InChIKey is CCBKLLTTYRIEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O5/c1-22(2,3)31-21(28)25-23(10-11-23)20(27)24-16-7-6-12-26(13-16)14-17-15-29-18-8-4-5-9-19(18)30-17/h4-5,8-9,16-17H,6-7,10-15H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of tert-butyl N-[1-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]carbamoyl]cyclopropyl]carbamate?
tert-butyl N-[1-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]carbamoyl]cyclopropyl]carbamate has a molecular weight of 431.53 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]carbamoyl]cyclopropyl]carbamate is sourced from PubChem (CID 138621801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).